1-[2-(4-chlorophenyl)ethyl]-6-oxo-N-[3-(propan-2-yloxy)propyl]piperidine-3-carboxamide

• ChemBase编号: 422376
• 分子式: C20H29ClN2O3
• 平均质量: 380.90886
• 单一同位素质量: 380.18667048
• SMILES: N1(C(=O)CCC(C(=O)NCCCOC(C)C)C1)CCc1ccc(Cl)cc1
• Canonical SMILES: CC(OCCCNC(=O)C1CCC(=O)N(C1)CCc1ccc(cc1)Cl)C
• InChI: InChI=1S/C20H29ClN2O3/c1-15(2)26-13-3-11-22-20(25)17-6-9-19(24)23(14-17)12-10-16-4-7-18(21)8-5-16/h4-5,7-8,15,17H,3,6,9-14H2,1-2H3,(H,22,25)
• InChIKey: XRKMUIQKNVILMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-chlorophenyl)ethyl]-6-oxo-N-[3-(propan-2-yloxy)propyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(4-chlorophenyl)ethyl]-N-(3-isopropoxypropyl)-6-oxopiperidine-3-carboxamide
• 别名: 1-[2-(4-chlorophenyl)ethyl]-N-(3-isopropoxypropyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.488478
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.287567
• LogD (pH = 7.4): 2.2875671
• Log P: 2.2875671
• 摩尔折射率: 103.8091 cm^3
• 极化性: 40.368473 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.34
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8